P3CPSNonAdditiveHeOrig

java.lang.Object
- etomica.potential.Potential
- - etomica.potential.P3CPSNonAdditiveHeOrig

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft
```
public class P3CPSNonAdditiveHeOrig
extends Potential
implements PotentialSoft
```
Ab initio non-additive trimer potential for He developed by Cencek, Patkowski, and Szalewicz JCP 131 064105 2009. This class is very slow. Please do not use it.

Field Summary

Fields
Modifier and Type	Field	Description
`protected double[][][]`	`A`
`protected double[][][]`	`alpha`
`protected double`	`angle`
`protected double[][][]`	`beta3`
`protected double[][][][]`	`beta4211`
`protected double[][][][]`	`beta4220`
`static boolean`	`bigAngle`
`protected Boundary`	`boundary`
`protected Vector`	`drAB`
`protected Vector`	`drAC`
`protected Vector`	`drBC`
`protected double`	`epsilon`
`protected Vector[]`	`gradient`
`boolean`	`verbose`
`protected double[][][]`	`Z3`
`protected double[][][][]`	`Z4211`
`protected double[][][][]`	`Z4220`

Fields inherited from class etomica.potential.Potential
space

Constructor Summary

Constructors
Constructor Description

P3CPSNonAdditiveHeOrig(Space space)

Constructors
Constructor	Description
`P3CPSNonAdditiveHeOrig(Space space)`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`double`	`energy(IAtomList atomSet)`	Returns the interaction energy between the given atoms.
`double`	`getAngle()`	Returns the nominal bond angle (in radians)
`Dimension`	`getAngleDimension()`
`double`	`getD(double beta, double RXY, double nXY)`
`double`	`getEpsilon()`	Returns the characteristic energy of the potential
`Dimension`	`getEpsilonDimension()`
`double`	`getRange()`	Returns the range over which the potential applies.
`Vector[]`	`gradient(IAtomList atoms)`	Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied.
`Vector[]`	`gradient(IAtomList atoms, Tensor pressureTensor)`	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
`double`	`legendreP(int i, double x)`
`static void`	`main(java.lang.String[] args)`
`void`	`setA()`
`void`	`setAlpha()`
`void`	`setAngle(double newAngle)`	Sets the nominal bond angle (in radians)
`void`	`setBeta3()`
`void`	`setBeta4211()`
`void`	`setBeta4220()`
`void`	`setBox(Box box)`	Informs the potential of the box on which it acts.
`void`	`setEpsilon(double newEpsilon)`	Sets the characteristic energy of the potential
`void`	`setZ3()`
`void`	`setZ4211()`
`void`	`setZ4220()`
`double`	`virial(IAtomList atoms)`

Methods inherited from interface etomica.potential.IPotential
nBody

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from class etomica.potential.Potential
nBody

- Field Detail
  - drAB
```
protected final Vector drAB
```
  - drAC
```
protected final Vector drAC
```
  - drBC
```
protected final Vector drBC
```
  - boundary
```
protected Boundary boundary
```
  - angle
```
protected double angle
```
  - epsilon
```
protected double epsilon
```
  - gradient
```
protected final Vector[] gradient
```
  - bigAngle
```
public static boolean bigAngle
```
  - alpha
```
protected double[][][] alpha
```
  - A
```
protected double[][][] A
```
  - beta3
```
protected double[][][] beta3
```
  - Z3
```
protected double[][][] Z3
```
  - beta4220
```
protected double[][][][] beta4220
```
  - Z4220
```
protected double[][][][] Z4220
```
  - beta4211
```
protected double[][][][] beta4211
```
  - Z4211
```
protected double[][][][] Z4211
```
  - verbose
```
public boolean verbose
```
- Constructor Detail
  - P3CPSNonAdditiveHeOrig
```
public P3CPSNonAdditiveHeOrig(Space space)
```
- Method Detail
  - setBox
```
public void setBox(Box box)
```
    Description copied from class: Potential
    
    Informs the potential of the box on which it acts. Typically this requires at least that it update the nearestImageTransformer of its coordinatePair (if it uses one), e.g.: cPair.setNearestImageTransformer(box.boundary());
    
    Specified by:
    
    setBox in interface IPotential
    
    Specified by:
    
    setBox in class Potential
  - energy
```
public double energy(IAtomList atomSet)
```
    Description copied from class: Potential
    
    Returns the interaction energy between the given atoms. There might be 0, 1, 2 or more atoms in the AtomSet.
    
    Specified by:
    
    energy in interface IPotentialAtomic
    
    Specified by:
    
    energy in class Potential
  - getD
```
public double getD(double beta,
                   double RXY,
                   double nXY)
```
  - legendreP
```
public double legendreP(int i,
                        double x)
```
  - setAlpha
```
public void setAlpha()
```
  - setA
```
public void setA()
```
  - setBeta3
```
public void setBeta3()
```
  - setZ3
```
public void setZ3()
```
  - setBeta4211
```
public void setBeta4211()
```
  - setZ4211
```
public void setZ4211()
```
  - setBeta4220
```
public void setBeta4220()
```
  - setZ4220
```
public void setZ4220()
```
  - setAngle
```
public void setAngle(double newAngle)
```
    Sets the nominal bond angle (in radians)
  - getAngle
```
public double getAngle()
```
    Returns the nominal bond angle (in radians)
  - getAngleDimension
```
public Dimension getAngleDimension()
```
  - setEpsilon
```
public void setEpsilon(double newEpsilon)
```
    Sets the characteristic energy of the potential
  - getEpsilon
```
public double getEpsilon()
```
    Returns the characteristic energy of the potential
  - getEpsilonDimension
```
public Dimension getEpsilonDimension()
```
  - getRange
```
public double getRange()
```
    Description copied from interface: IPotential
    
    Returns the range over which the potential applies. IAtoms with a greater separation do not interact.
    
    Specified by:
    
    getRange in interface IPotential
    
    Specified by:
    
    getRange in class Potential
  - gradient
```
public Vector[] gradient(IAtomList atoms)
```
    Description copied from interface: PotentialSoft
    
    Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied. The method is allowed to return an array of Vectors with fewer elements than the number of atoms in the AtomSet.
    
    Specified by:
    
    gradient in interface PotentialSoft
    
    Returns:
  - gradient
```
public Vector[] gradient(IAtomList atoms,
                         Tensor pressureTensor)
```
    Description copied from interface: PotentialSoft
    
    Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor. Their contribution is added to the given Tensor. This combined method exists for computational efficiency. Calculating the pressureTensor is generally trivial once the gradient is known but often requires intermediate information.
    
    Specified by:
    
    gradient in interface PotentialSoft
  - virial
```
public double virial(IAtomList atoms)
```
    Specified by:
    
    virial in interface PotentialSoft
  - main
```
public static void main(java.lang.String[] args)
```

Class P3CPSNonAdditiveHeOrig

Field Summary

Fields inherited from class etomica.potential.Potential

Constructor Summary

Method Summary

Methods inherited from interface etomica.potential.IPotential

Methods inherited from class java.lang.Object

Methods inherited from class etomica.potential.Potential

Field Detail

drAB

drAC

drBC

boundary

angle

epsilon

gradient

bigAngle

alpha

A

beta3

Z3

beta4220

Z4220

beta4211

Z4211

verbose

Constructor Detail

P3CPSNonAdditiveHeOrig

Method Detail

setBox

energy

getD

legendreP

setAlpha

setA

setBeta3

setZ3

setBeta4211

setZ4211

setBeta4220

setZ4220

setAngle

getAngle

getAngleDimension

setEpsilon

getEpsilon

getEpsilonDimension

getRange

gradient

gradient

virial

main